1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H34FN9O3 — CID 118334363

About 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334363) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118334363
• Molecular Formula: C31H34FN9O3
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: CC(C)(C)c1ncc2c(n1)CCCC2NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21
• InChI: InChI=1S/C31H34FN9O3/c1-31(2,3)30-34-14-21-22(5-4-6-23(21)38-30)37-29(44)25-12-19(32)15-40(25)26(42)16-41-24-8-7-17(18-9-10-35-36-13-18)11-20(24)27(39-41)28(33)43/h7-11,13-14,19,22,25H,4-6,12,15-16H2,1-3H3,(H2,33,43)(H,37,44)
• InChIKey: NTFOSQGSFMPRCK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 161.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334363) is 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is CC(C)(C)c1ncc2c(n1)CCCC2NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21.

What is the InChIKey of 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is NTFOSQGSFMPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-31(2,3)30-34-14-21-22(5-4-6-23(21)38-30)37-29(44)25-12-19(32)15-40(25)26(42)16-41-24-8-7-17(18-9-10-35-36-13-18)11-20(24)27(39-41)28(33)43/h7-11,13-14,19,22,25H,4-6,12,15-16H2,1-3H3,(H2,33,43)(H,37,44).

What are the key properties of 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).